N-methyl-4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 639695
• Molecular Formular: C16H15N7
• Molecular Mass: 305.3372
• Monoisotopic Mass: 305.13889352
• SMILES: n1(c2ncc(c3c4c(nc(c3)NC)[nH]cc4)cc2C)cnnc1
• Canonical SMILES: CNc1cc(c2cnc(c(c2)C)n2cnnc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H15N7/c1-10-5-11(7-19-16(10)23-8-20-21-9-23)13-6-14(17-2)22-15-12(13)3-4-18-15/h3-9H,1-2H3,(H2,17,18,22)
• InChIKey: HXNFQVPOLOHFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-methyl-4-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-methyl-4-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0297785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.006791
• LogD (pH = 7.4): 1.6106623
• Log P: 1.6291778
• Molar Refractivity: 101.9461 cm^3
• Polarizability: 34.307686 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.69
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 3